tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate

C17H25NO4 — CID 138972967

IUPACtert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate
SMILESCOc1ccc(C(=O)CCCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18(4)12-6-7-15(19)13-8-10-14(21-5)11-9-13/h8-11H,6-7,12H2,1-5H3
InChIKeyPSKHGMDXRVSTMO-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.53
Rot. Bonds6

About tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate

tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate (PubChem CID 138972967) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate
PubChem CID138972967
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate
SMILESCOc1ccc(C(=O)CCCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18(4)12-6-7-15(19)13-8-10-14(21-5)11-9-13/h8-11H,6-7,12H2,1-5H3
InChIKeyPSKHGMDXRVSTMO-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
tert-butyl N-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propyl]-N-methylcarbamate
CID 73056972
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
5-(dimethylamino)-1-(6-methoxynaphthalen-2-yl)pentan-1-one
CID 59200508
tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate
CID 163320517
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
tert-butyl N-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 132578609
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate (CID 138972967) is tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate is COc1ccc(C(=O)CCCN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate?
The InChIKey is PSKHGMDXRVSTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18(4)12-6-7-15(19)13-8-10-14(21-5)11-9-13/h8-11H,6-7,12H2,1-5H3.
What are the key properties of tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate?
tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate has a molecular weight of 307.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 138972967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).